scf_xtpl_helgaker_3¶
- qcdb.scf_xtpl_helgaker_3(mtdname, zLO, valueLO, zMD, valueMD, zHI, valueHI, verbose=1)[source]¶
Extrapolation scheme for reference energies with three adjacent zeta-level bases. Used by
qcdb.cbs(). Halkier, Helgaker, Jorgensen, Klopper, & Olsen, Chem. Phys. Lett. 302 (1999) 437-446\[E_{\textrm{total}}^X = E_{\textrm{total}}^{\infty} + \beta e^{-\alpha X}\]- Parameters:
mtdname (
str) – Method name (e.g., ‘HF’) used in summary printing.zLO (
int) – Zeta number of the smaller basis set in 3-point extrapolation.valueLO (
Union[float,ndarray]) – Energy, gradient, or Hessian value at the smaller basis set in 3-point extrapolation.zMD (
int) – Zeta number of the medium basis set in 3-point extrapolation. Must be zLO + 1.valueMD (
Union[float,ndarray]) – Energy, gradient, or Hessian value at the medium basis set in 3-point extrapolation.zHI (
int) – Zeta number of the larger basis set in 3-point extrapolation. Must be zLO + 2.valueHI (
Union[float,ndarray]) – Energy, gradient, or Hessian value at the larger basis set in 3-point extrapolation.verbose (
int) – Controls volume of printing.
- Returns:
Eponymous function applied to input zetas and values; type from valueLO.
- Return type:
Examples
>>> # [1] Hartree-Fock extrapolation >>> qcdb.energy(qcdb.cbs, scf_wfn='hf', scf_basis='cc-pV[DTQ]Z', scf_scheme=qcdb.scf_xtpl_helgaker_3)
